(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid

C18H24N2O5 — CID 89387929

IUPAC(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OC(=O)NC2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H24N2O5/c1-12(21)19-16(17(22)23)11-13-7-9-15(10-8-13)25-18(24)20-14-5-3-2-4-6-14/h7-10,14,16H,2-6,11H2,1H3,(H,19,21)(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyGWVPIDXLDKVIGO-INIZCTEOSA-N
MW348.40 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 89387929) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
PubChem CID89387929
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OC(=O)NC2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H24N2O5/c1-12(21)19-16(17(22)23)11-13-7-9-15(10-8-13)25-18(24)20-14-5-3-2-4-6-14/h7-10,14,16H,2-6,11H2,1H3,(H,19,21)(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyGWVPIDXLDKVIGO-INIZCTEOSA-N
XLogP2.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
phenyl N-cyclooctylcarbamate
CID 60636968
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
CID 56681515
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
phenyl N-cyclopentylcarbamate
CID 12791466
2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid
CID 67949353
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2R)-2-(cyclobutylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104904500
(6-ethylnaphthalen-2-yl) N-cyclohexylcarbamate
CID 11098519
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid (CID 89387929) is (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(OC(=O)NC2CCCCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is GWVPIDXLDKVIGO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-12(21)19-16(17(22)23)11-13-7-9-15(10-8-13)25-18(24)20-14-5-3-2-4-6-14/h7-10,14,16H,2-6,11H2,1H3,(H,19,21)(H,20,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 89387929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).